2(3H)-Furanone
PubChem CID: 140765
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| Compound Synonyms | 2(3H)-Furanone, furanone, 3H-furan-2-one, 20825-71-2, furan-2(3H)-one, 2-furanone, but-3-en-4-olide, .alpha.-Crotonolactone, 2-Oxo-2,3-dihydrofuran, alpha-Crotonolactone, alpha-Furanone, .alpha.-Furanone, F666POB3G4, beta,gamma-Crotonolactone, .delta.,.beta.,.gamma.-Butenolide, UNII-F666POB3G4, CHEBI:38120, 2,3-DIHYDROFURAN-2-ONE, DTXSID50174942, 3-Butenoic acid, 4-hydroxy-, .gamma.-lactone, 2-B4O, 4-hydroxy-3-butenoic acid gamma-lactone, J82.327I, 3-Butenoic acid, 4-hydroxy-, gamma-lactone, a-Crotonolactone, a-Furanone, b,g-Crotonolactone, delta,beta,gamma-Butenolide, 85554-61-6, .beta.,.gamma.-Crotonolactone, DTXCID2097433, 4-Hydroxy-3-butenoate g-lactone, 4-Hydroxy-3-butenoate I3-lactone, 4-Hydroxy-3-butenoate gamma-lactone, 4-Hydroxy-3-butenoic acid g-lactone, 4-Hydroxy-3-butenoic acid I3-lactone, C17602, 4-HYDROXY-3-BUTENOIC ACID .GAMMA.-LACTONE, Q27117381, 872-140-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | O=CCC=CO5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 93.7 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3H-furan-2-one |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H4O2 |
| Scaffold Graph Node Bond Level | O=C1CC=CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHDGNLCLDBVESU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -0.098 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.971 |
| Synonyms | 2(3H)-Furanone, 2-Furanone, 2-oxo-2,3-Dihydrofuran, 4-Hydroxy-3-butenoic acid gamma-lactone, alpha-Crotonolactone, alpha-Furanone, beta,gamma-Crotonolactone, 4-Hydroxy-3-butenoate g-lactone, 4-Hydroxy-3-butenoate gamma-lactone, 4-Hydroxy-3-butenoate γ-lactone, 4-Hydroxy-3-butenoic acid g-lactone, 4-Hydroxy-3-butenoic acid γ-lactone, a-Crotonolactone, Α-crotonolactone, a-Furanone, Α-furanone, b,g-Crotonolactone, Β,γ-crotonolactone, Butenolide, Crotonolactone, 2-Buten-4-olide, 2-b4O, 2 (3h)-furanone, furanone |
| Esol Class | Very soluble |
| Functional Groups | O=C1CC=CO1 |
| Compound Name | 2(3H)-Furanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0211 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 84.07 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.49985880000000005 |
| Inchi | InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2 |
| Smiles | C1C=COC1=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1491331